(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide;(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide

C207H332N10O35S5 — CID 158605590

IUPAC(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide;(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide
SMILESCC1(C)CCC(CC(=O)C[C@H]2CCCCCCCCC[C@@H](C(=O)C(=O)CC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)(CS(=O)(=O)C(C)(C)C)CC1.CCCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](CC(=O)CC2(CS(=O)(=O)C(C)(C)C)CCC(C)(C)CC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.CCCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](CC(=O)CC2([C@H]3CN(C)CCS3(=O)=O)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.CN1CCS(=O)(=O)[C@@H](C2(CC(=O)C[C@H]3CCCCCCCCCC[C@@H](C(=O)C(=O)CC4CC4)CC(=O)[C@@H]4[C@@H]5[C@H](CN4C3=O)C5(C)C)CCCCC2)C1.CN1CCS(=O)(=O)[C@@H](C2(CC(=O)C[C@H]3CCCCCCCC[C@@H](C(=O)C(=O)CC4CC4)CC(=O)[C@@H]4[C@@H]5[C@H](CN4C3=O)C5(C)C)CCCCC2)C1
InChIInChI=1S/C43H69NO7S.C42H66N2O7S.C42H70N2O7S.C40H65N3O7S.C40H62N2O7S/c1-40(2,3)52(50,51)28-43(21-19-41(4,5)20-22-43)26-32(45)24-31-16-14-12-10-8-9-11-13-15-30(38(48)35(47)23-29-17-18-29)25-34(46)37-36-33(42(36,6)7)27-44(37)39(31)49;1-41(2)33-27-44-38(37(33)41)34(46)25-30(39(48)35(47)23-29-17-18-29)15-11-8-6-4-5-7-9-12-16-31(40(44)49)24-32(45)26-42(19-13-10-14-20-42)36-28-43(3)21-22-52(36,50)51;1-9-23-43-37(48)36(47)29-17-15-13-11-10-12-14-16-18-30(38(49)44-27-32-34(41(32,7)8)35(44)33(46)25-29)24-31(45)26-42(21-19-40(5,6)20-22-42)28-52(50,51)39(2,3)4;1-5-20-41-37(47)36(46)28-16-12-9-7-6-8-10-13-17-29(38(48)43-26-31-34(39(31,2)3)35(43)32(45)24-28)23-30(44)25-40(18-14-11-15-19-40)33-27-42(4)21-22-51(33,49)50;1-39(2)31-25-42-36(35(31)39)32(44)23-28(37(46)33(45)21-27-15-16-27)13-9-6-4-5-7-10-14-29(38(42)47)22-30(43)24-40(17-11-8-12-18-40)34-26-41(3)19-20-50(34,48)49/h29-31,33,36-37H,8-28H2,1-7H3;29-31,33,36-38H,4-28H2,1-3H3;29-30,32,34-35H,9-28H2,1-8H3,(H,43,48);28-29,31,33-35H,5-27H2,1-4H3,(H,41,47);27-29,31,34-36H,4-26H2,1-3H3/t30-,31-,33+,36+,37-;30-,31-,33+,36-,37+,38-;29-,30-,32+,34+,35-;28-,29-,31+,33-,34+,35-;28-,29-,31+,34-,35+,36-/m11111/s1
InChIKeyHWEIBYJBFMFZAP-VTVDYATASA-N
MW3681.30 g/mol
LogP33.32
Rot. Bonds47

About (3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide;(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide

(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide;(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide (PubChem CID 158605590) has the molecular formula C207H332N10O35S5 and a molecular weight of 3681.30 g/mol. Its IUPAC name is (3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide;(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide.

Molecular Properties

Compound Name(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide;(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide
PubChem CID158605590
Molecular FormulaC207H332N10O35S5
Molecular Weight3681.30 g/mol
Exact Mass3678.31
IUPAC Name(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide;(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide
SMILESCC1(C)CCC(CC(=O)C[C@H]2CCCCCCCCC[C@@H](C(=O)C(=O)CC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)(CS(=O)(=O)C(C)(C)C)CC1.CCCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](CC(=O)CC2(CS(=O)(=O)C(C)(C)C)CCC(C)(C)CC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.CCCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](CC(=O)CC2([C@H]3CN(C)CCS3(=O)=O)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.CN1CCS(=O)(=O)[C@@H](C2(CC(=O)C[C@H]3CCCCCCCCCC[C@@H](C(=O)C(=O)CC4CC4)CC(=O)[C@@H]4[C@@H]5[C@H](CN4C3=O)C5(C)C)CCCCC2)C1.CN1CCS(=O)(=O)[C@@H](C2(CC(=O)C[C@H]3CCCCCCCC[C@@H](C(=O)C(=O)CC4CC4)CC(=O)[C@@H]4[C@@H]5[C@H](CN4C3=O)C5(C)C)CCCCC2)C1
InChIInChI=1S/C43H69NO7S.C42H66N2O7S.C42H70N2O7S.C40H65N3O7S.C40H62N2O7S/c1-40(2,3)52(50,51)28-43(21-19-41(4,5)20-22-43)26-32(45)24-31-16-14-12-10-8-9-11-13-15-30(38(48)35(47)23-29-17-18-29)25-34(46)37-36-33(42(36,6)7)27-44(37)39(31)49;1-41(2)33-27-44-38(37(33)41)34(46)25-30(39(48)35(47)23-29-17-18-29)15-11-8-6-4-5-7-9-12-16-31(40(44)49)24-32(45)26-42(19-13-10-14-20-42)36-28-43(3)21-22-52(36,50)51;1-9-23-43-37(48)36(47)29-17-15-13-11-10-12-14-16-18-30(38(49)44-27-32-34(41(32,7)8)35(44)33(46)25-29)24-31(45)26-42(21-19-40(5,6)20-22-42)28-52(50,51)39(2,3)4;1-5-20-41-37(47)36(46)28-16-12-9-7-6-8-10-13-17-29(38(48)43-26-31-34(39(31,2)3)35(43)32(45)24-28)23-30(44)25-40(18-14-11-15-19-40)33-27-42(4)21-22-51(33,49)50;1-39(2)31-25-42-36(35(31)39)32(44)23-28(37(46)33(45)21-27-15-16-27)13-9-6-4-5-7-10-14-29(38(42)47)22-30(43)24-40(17-11-8-12-18-40)34-26-41(3)19-20-50(34,48)49/h29-31,33,36-37H,8-28H2,1-7H3;29-31,33,36-38H,4-28H2,1-3H3;29-30,32,34-35H,9-28H2,1-8H3,(H,43,48);28-29,31,33-35H,5-27H2,1-4H3,(H,41,47);27-29,31,34-36H,4-26H2,1-3H3/t30-,31-,33+,36+,37-;30-,31-,33+,36-,37+,38-;29-,30-,32+,34+,35-;28-,29-,31+,33-,34+,35-;28-,29-,31+,34-,35+,36-/m11111/s1
InChIKeyHWEIBYJBFMFZAP-VTVDYATASA-N
XLogP33.32
TPSA647.43 Ų
H-Bond Donors2
H-Bond Acceptors38
Rotatable Bonds47
Heavy Atoms257
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003681.30
LogP ≤ 533.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1038

Analyze (3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide;(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide;(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide?
The IUPAC name of (3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide;(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide (CID 158605590) is (3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide;(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide.
What is the SMILES notation for (3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide;(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide?
The canonical SMILES for (3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide;(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide is CC1(C)CCC(CC(=O)C[C@H]2CCCCCCCCC[C@@H](C(=O)C(=O)CC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)(CS(=O)(=O)C(C)(C)C)CC1.CCCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](CC(=O)CC2(CS(=O)(=O)C(C)(C)C)CCC(C)(C)CC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.CCCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](CC(=O)CC2([C@H]3CN(C)CCS3(=O)=O)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.CN1CCS(=O)(=O)[C@@H](C2(CC(=O)C[C@H]3CCCCCCCCCC[C@@H](C(=O)C(=O)CC4CC4)CC(=O)[C@@H]4[C@@H]5[C@H](CN4C3=O)C5(C)C)CCCCC2)C1.CN1CCS(=O)(=O)[C@@H](C2(CC(=O)C[C@H]3CCCCCCCC[C@@H](C(=O)C(=O)CC4CC4)CC(=O)[C@@H]4[C@@H]5[C@H](CN4C3=O)C5(C)C)CCCCC2)C1.
What is the InChIKey of (3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide;(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide?
The InChIKey is HWEIBYJBFMFZAP-VTVDYATASA-N. The full InChI is InChI=1S/C43H69NO7S.C42H66N2O7S.C42H70N2O7S.C40H65N3O7S.C40H62N2O7S/c1-40(2,3)52(50,51)28-43(21-19-41(4,5)20-22-43)26-32(45)24-31-16-14-12-10-8-9-11-13-15-30(38(48)35(47)23-29-17-18-29)25-34(46)37-36-33(42(36,6)7)27-44(37)39(31)49;1-41(2)33-27-44-38(37(33)41)34(46)25-30(39(48)35(47)23-29-17-18-29)15-11-8-6-4-5-7-9-12-16-31(40(44)49)24-32(45)26-42(19-13-10-14-20-42)36-28-43(3)21-22-52(36,50)51;1-9-23-43-37(48)36(47)29-17-15-13-11-10-12-14-16-18-30(38(49)44-27-32-34(41(32,7)8)35(44)33(46)25-29)24-31(45)26-42(21-19-40(5,6)20-22-42)28-52(50,51)39(2,3)4;1-5-20-41-37(47)36(46)28-16-12-9-7-6-8-10-13-17-29(38(48)43-26-31-34(39(31,2)3)35(43)32(45)24-28)23-30(44)25-40(18-14-11-15-19-40)33-27-42(4)21-22-51(33,49)50;1-39(2)31-25-42-36(35(31)39)32(44)23-28(37(46)33(45)21-27-15-16-27)13-9-6-4-5-7-10-14-29(38(42)47)22-30(43)24-40(17-11-8-12-18-40)34-26-41(3)19-20-50(34,48)49/h29-31,33,36-37H,8-28H2,1-7H3;29-31,33,36-38H,4-28H2,1-3H3;29-30,32,34-35H,9-28H2,1-8H3,(H,43,48);28-29,31,33-35H,5-27H2,1-4H3,(H,41,47);27-29,31,34-36H,4-26H2,1-3H3/t30-,31-,33+,36+,37-;30-,31-,33+,36-,37+,38-;29-,30-,32+,34+,35-;28-,29-,31+,33-,34+,35-;28-,29-,31+,34-,35+,36-/m11111/s1.
What are the key properties of (3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide;(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide?
(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide;(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide has a molecular weight of 3681.30 g/mol, XLogP of 33.32, 47 rotatable bonds, 2 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)-4,4-dimethylcyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide;(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide is sourced from PubChem (CID 158605590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).